REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1bbc_1_A DATA FIRST_RESID 1 DATA SEQUENCE NLVNFHRMIK LTTGKEAALS XYGFYGcHcG VGGRGSPKDA TDRccVTHDc DATA SEQUENCE cYKRLEKRGX cXXXXXGTKF LSYKFSNSGS RITcAKXQDS cRSQLcEcDK DATA SEQUENCE AAATcFARNK TTYNKKYQYY SNKHcRGSTP Rc VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 N HA 0.000 nan 4.740 nan 0.000 0.220 1 N C 0.000 175.536 175.510 0.043 0.000 1.280 1 N CA 0.000 53.034 53.050 -0.026 0.000 0.885 1 N CB 0.000 38.456 38.487 -0.051 0.000 1.341 2 L N 0.269 121.517 121.223 0.041 0.000 1.990 2 L HA -0.131 4.230 4.340 0.033 0.000 0.213 2 L C 1.871 178.530 176.870 -0.353 0.000 1.072 2 L CA 1.966 56.755 54.840 -0.086 0.000 0.755 2 L CB -0.919 41.115 42.059 -0.041 0.000 0.889 2 L HN 0.618 nan 8.230 nan 0.000 0.432 3 V N -0.320 119.491 119.914 -0.173 0.000 2.490 3 V HA -0.285 3.855 4.120 0.033 0.000 0.250 3 V C 2.090 178.173 176.094 -0.018 0.000 1.061 3 V CA 1.911 64.153 62.300 -0.097 0.000 1.064 3 V CB -0.921 30.885 31.823 -0.029 0.000 0.670 3 V HN 0.523 nan 8.190 nan 0.000 0.461 4 N N -0.390 118.295 118.700 -0.024 0.000 2.135 4 N HA -0.131 4.629 4.740 0.033 0.000 0.186 4 N C 1.801 177.467 175.510 0.261 0.000 1.027 4 N CA 1.197 54.282 53.050 0.058 0.000 0.849 4 N CB -0.229 38.001 38.487 -0.428 0.000 1.002 4 N HN 0.406 nan 8.380 nan 0.000 0.425 5 F N 1.923 121.907 119.950 0.056 0.000 2.134 5 F HA -0.138 4.407 4.527 0.031 0.000 0.299 5 F C 1.991 177.910 175.800 0.199 0.000 1.097 5 F CA 1.575 59.651 58.000 0.126 0.000 1.264 5 F CB -0.700 38.406 39.000 0.178 0.000 1.001 5 F HN 0.192 nan 8.300 nan 0.000 0.479 6 H N -1.192 117.900 119.070 0.036 0.000 2.357 6 H HA -0.107 4.469 4.556 0.033 0.000 0.301 6 H C 2.450 177.767 175.328 -0.017 0.000 1.082 6 H CA 0.955 56.959 56.048 -0.074 0.000 1.342 6 H CB -0.131 29.630 29.762 -0.003 0.000 1.389 6 H HN 0.137 nan 8.280 nan 0.000 0.511 7 R N 0.632 121.257 120.500 0.209 0.000 2.091 7 R HA -0.145 4.215 4.340 0.033 0.000 0.238 7 R C 2.359 178.765 176.300 0.177 0.000 1.136 7 R CA 1.282 57.505 56.100 0.205 0.000 0.959 7 R CB -0.066 30.412 30.300 0.296 0.000 0.856 7 R HN 0.293 nan 8.270 nan 0.000 0.437 8 M N 0.051 119.729 119.600 0.129 0.000 2.059 8 M HA -0.191 4.309 4.480 0.033 0.000 0.259 8 M C 2.086 178.359 176.300 -0.045 0.000 1.072 8 M CA 1.810 57.090 55.300 -0.034 0.000 1.117 8 M CB -0.175 32.328 32.600 -0.160 0.000 1.320 8 M HN 0.158 nan 8.290 nan 0.000 0.408 9 I N 0.116 120.617 120.570 -0.114 0.000 2.113 9 I HA -0.401 3.789 4.170 0.033 0.000 0.242 9 I C 2.518 178.574 176.117 -0.101 0.000 1.064 9 I CA 1.600 62.787 61.300 -0.188 0.000 1.320 9 I CB -0.886 36.884 38.000 -0.383 0.000 1.028 9 I HN 0.357 nan 8.210 nan 0.000 0.406 10 K N 1.532 121.902 120.400 -0.050 0.000 2.211 10 K HA -0.182 4.158 4.320 0.033 0.000 0.204 10 K C 2.004 178.608 176.600 0.006 0.000 1.047 10 K CA 1.576 57.856 56.287 -0.013 0.000 0.935 10 K CB -0.119 32.390 32.500 0.015 0.000 0.728 10 K HN 0.391 nan 8.250 nan 0.000 0.452 11 L N 0.534 121.771 121.223 0.024 0.000 2.162 11 L HA -0.097 4.263 4.340 0.033 0.000 0.205 11 L C 2.705 179.583 176.870 0.013 0.000 1.086 11 L CA 1.544 56.408 54.840 0.040 0.000 0.778 11 L CB -0.495 41.621 42.059 0.095 0.000 0.928 11 L HN 0.364 nan 8.230 nan 0.000 0.446 12 T N -4.233 110.313 114.554 -0.013 0.000 2.894 12 T HA -0.124 4.246 4.350 0.033 0.000 0.258 12 T C 1.818 176.501 174.700 -0.027 0.000 1.043 12 T CA 1.329 63.415 62.100 -0.023 0.000 1.141 12 T CB -0.467 68.376 68.868 -0.041 0.000 0.873 12 T HN 0.363 nan 8.240 nan 0.000 0.449 13 T N -2.103 112.425 114.554 -0.043 0.000 3.044 13 T HA 0.425 4.795 4.350 0.033 0.000 0.255 13 T C 1.927 176.606 174.700 -0.035 0.000 1.073 13 T CA 0.888 62.965 62.100 -0.039 0.000 1.125 13 T CB -0.528 68.309 68.868 -0.051 0.000 0.908 13 T HN 1.175 nan 8.240 nan 0.000 0.480 14 G N 2.382 111.165 108.800 -0.029 0.000 2.136 14 G HA2 -0.204 3.776 3.960 0.033 0.000 0.242 14 G HA3 -0.204 3.776 3.960 0.033 0.000 0.242 14 G C -0.126 174.750 174.900 -0.039 0.000 0.989 14 G CA 0.383 45.468 45.100 -0.026 0.000 0.682 14 G HN 0.959 nan 8.290 nan 0.000 0.522 15 K N 0.030 120.404 120.400 -0.043 0.000 2.395 15 K HA 0.600 4.940 4.320 0.033 0.000 0.247 15 K C 0.091 176.661 176.600 -0.050 0.000 0.973 15 K CA -0.984 55.265 56.287 -0.064 0.000 0.828 15 K CB 1.562 33.982 32.500 -0.134 0.000 1.272 15 K HN 0.146 nan 8.250 nan 0.000 0.439 16 E N 1.603 121.768 120.200 -0.059 0.000 2.311 16 E HA -0.028 4.342 4.350 0.033 0.000 0.247 16 E C 0.696 177.251 176.600 -0.076 0.000 1.215 16 E CA 0.372 56.745 56.400 -0.046 0.000 0.957 16 E CB 0.106 29.792 29.700 -0.025 0.000 1.020 16 E HN 0.663 nan 8.360 nan 0.000 0.461 17 A N 4.955 127.717 122.820 -0.098 0.000 1.859 17 A HA -0.255 4.086 4.320 0.033 0.000 0.218 17 A C 2.289 179.688 177.584 -0.309 0.000 1.209 17 A CA 2.763 54.691 52.037 -0.183 0.000 0.639 17 A CB -0.971 17.874 19.000 -0.258 0.000 0.835 17 A HN 0.782 nan 8.150 nan 0.000 0.450 18 A N -1.672 120.902 122.820 -0.411 0.000 1.902 18 A HA 0.048 4.388 4.320 0.033 0.000 0.217 18 A C 2.071 179.627 177.584 -0.046 0.000 1.181 18 A CA 1.787 53.605 52.037 -0.364 0.000 0.623 18 A CB -0.462 18.405 19.000 -0.221 0.000 0.818 18 A HN 0.430 nan 8.150 nan 0.000 0.443 19 L N -0.110 121.161 121.223 0.078 0.000 2.131 19 L HA 0.080 4.440 4.340 0.033 0.000 0.206 19 L C 1.565 178.487 176.870 0.088 0.000 1.087 19 L CA 0.948 55.947 54.840 0.265 0.000 0.767 19 L CB -0.801 41.399 42.059 0.234 0.000 0.917 19 L HN 0.222 nan 8.230 nan 0.000 0.441 23 G N -0.400 108.287 108.800 -0.188 0.000 2.534 23 G HA2 -0.049 3.931 3.960 0.033 0.000 0.217 23 G HA3 -0.049 3.931 3.960 0.033 0.000 0.217 23 G C 0.702 175.180 174.900 -0.702 0.000 1.128 23 G CA 1.166 45.945 45.100 -0.534 0.000 0.784 23 G HN 0.317 nan 8.290 nan 0.000 0.542 24 F N -2.538 117.488 119.950 0.126 0.000 2.899 24 F HA 0.375 4.919 4.527 0.028 0.000 0.337 24 F C 0.171 176.046 175.800 0.125 0.000 1.129 24 F CA -1.710 56.379 58.000 0.148 0.000 1.128 24 F CB -0.079 39.050 39.000 0.215 0.000 1.154 24 F HN -0.074 nan 8.300 nan 0.000 0.531 25 Y N 2.588 122.956 120.300 0.113 0.000 2.610 25 Y HA 0.383 4.957 4.550 0.039 0.000 0.332 25 Y C 1.283 177.218 175.900 0.059 0.000 1.201 25 Y CA 1.155 59.269 58.100 0.024 0.000 1.465 25 Y CB 0.002 38.419 38.460 -0.072 0.000 1.283 25 Y HN 0.389 nan 8.280 nan 0.000 0.563 26 G N 3.163 111.830 108.800 -0.222 0.000 2.591 26 G HA2 -0.331 3.649 3.960 0.033 0.000 0.278 26 G HA3 -0.331 3.649 3.960 0.033 0.000 0.278 26 G C 0.793 175.727 174.900 0.057 0.000 1.293 26 G CA -0.068 44.894 45.100 -0.231 0.000 0.930 26 G HN 0.923 nan 8.290 nan 0.000 0.562 27 c N -0.371 118.227 118.600 -0.003 0.000 2.673 27 c HA 0.326 4.916 4.570 0.033 0.000 0.264 27 c C 1.804 175.639 174.090 -0.425 0.000 1.304 27 c CA 1.184 57.416 56.329 -0.161 0.000 1.727 27 c CB -1.199 41.163 42.510 -0.247 0.000 1.932 27 c HN 0.629 nan 8.230 nan 0.000 0.563 28 H N -2.299 116.850 119.070 0.131 0.000 3.091 28 H HA 0.086 4.662 4.556 0.033 0.000 0.249 28 H C 1.902 177.335 175.328 0.174 0.000 0.985 28 H CA 0.522 56.650 56.048 0.133 0.000 1.177 28 H CB -0.210 29.619 29.762 0.112 0.000 1.456 28 H HN 0.384 nan 8.280 nan 0.000 0.467 29 c N 1.671 120.465 118.600 0.323 0.000 2.443 29 c HA 0.064 4.654 4.570 0.033 0.000 0.290 29 c C 2.264 176.489 174.090 0.226 0.000 1.476 29 c CA 0.600 57.118 56.329 0.315 0.000 1.772 29 c CB -1.288 41.431 42.510 0.349 0.000 1.714 29 c HN 0.538 nan 8.230 nan 0.000 0.562 30 G N -0.008 108.906 108.800 0.190 0.000 3.197 30 G HA2 0.262 4.242 3.960 0.033 0.000 0.167 30 G HA3 0.262 4.242 3.960 0.033 0.000 0.167 30 G C 0.962 175.941 174.900 0.133 0.000 1.914 30 G CA 0.776 45.965 45.100 0.147 0.000 0.956 30 G HN 0.176 nan 8.290 nan 0.000 0.480 31 V N -0.064 119.930 119.914 0.133 0.000 3.497 31 V HA 0.373 4.513 4.120 0.033 0.000 0.272 31 V C 1.190 177.344 176.094 0.100 0.000 1.474 31 V CA 0.606 62.978 62.300 0.120 0.000 1.025 31 V CB 0.716 32.611 31.823 0.120 0.000 0.820 31 V HN 0.670 nan 8.190 nan 0.000 0.437 32 G N -0.405 108.446 108.800 0.086 0.000 2.410 32 G HA2 0.538 4.518 3.960 0.033 0.000 0.330 32 G HA3 0.538 4.518 3.960 0.033 0.000 0.330 32 G C -0.056 174.866 174.900 0.035 0.000 1.142 32 G CA -0.012 45.121 45.100 0.055 0.000 0.902 32 G HN 0.349 nan 8.290 nan 0.000 0.491 33 G N 1.040 109.863 108.800 0.039 0.000 2.873 33 G HA2 0.447 4.427 3.960 0.033 0.000 0.340 33 G HA3 0.447 4.427 3.960 0.033 0.000 0.340 33 G C -0.142 174.749 174.900 -0.014 0.000 1.171 33 G CA -0.544 44.595 45.100 0.065 0.000 1.113 33 G HN 0.312 nan 8.290 nan 0.000 0.471 34 R N 2.066 122.420 120.500 -0.243 0.000 2.346 34 R HA 0.468 4.828 4.340 0.033 0.000 0.309 34 R C 1.183 177.392 176.300 -0.152 0.000 1.119 34 R CA 0.351 56.340 56.100 -0.186 0.000 1.112 34 R CB 0.302 30.500 30.300 -0.170 0.000 1.132 34 R HN 0.850 nan 8.270 nan 0.000 0.538 35 G N 2.431 111.277 108.800 0.077 0.000 2.651 35 G HA2 -0.340 3.640 3.960 0.033 0.000 0.315 35 G HA3 -0.340 3.640 3.960 0.033 0.000 0.315 35 G C -0.458 174.631 174.900 0.315 0.000 1.258 35 G CA 0.377 45.572 45.100 0.158 0.000 1.002 35 G HN 0.545 nan 8.290 nan 0.000 0.551 36 S N 3.508 119.331 115.700 0.204 0.000 2.537 36 S HA 0.570 5.060 4.470 0.033 0.000 0.275 36 S C -2.256 172.468 174.600 0.207 0.000 1.272 36 S CA -0.623 57.672 58.200 0.158 0.000 1.050 36 S CB 1.738 64.980 63.200 0.071 0.000 0.961 36 S HN 0.629 nan 8.310 nan 0.000 0.496 37 P HA 0.163 nan 4.420 nan 0.000 0.268 37 P C 0.567 177.896 177.300 0.047 0.000 1.205 37 P CA -0.342 62.849 63.100 0.151 0.000 0.771 37 P CB 0.526 32.267 31.700 0.069 0.000 0.858 38 K N 1.202 121.580 120.400 -0.037 0.000 2.103 38 K HA -0.004 4.336 4.320 0.033 0.000 0.204 38 K C 0.612 177.203 176.600 -0.015 0.000 1.052 38 K CA 1.445 57.603 56.287 -0.215 0.000 0.945 38 K CB -0.102 31.913 32.500 -0.808 0.000 0.722 38 K HN 0.593 nan 8.250 nan 0.000 0.443 39 D N -3.942 116.512 120.400 0.089 0.000 3.145 39 D HA 0.371 5.031 4.640 0.033 0.000 0.345 39 D C 0.009 176.388 176.300 0.132 0.000 1.391 39 D CA 0.211 54.293 54.000 0.137 0.000 0.930 39 D CB 0.341 41.255 40.800 0.191 0.000 1.451 39 D HN -0.145 nan 8.370 nan 0.000 0.555 40 A N -0.913 121.979 122.820 0.120 0.000 1.898 40 A HA -0.062 4.279 4.320 0.033 0.000 0.216 40 A C 1.873 179.530 177.584 0.122 0.000 1.181 40 A CA 2.390 54.484 52.037 0.096 0.000 0.620 40 A CB -1.016 18.029 19.000 0.075 0.000 0.819 40 A HN 0.542 nan 8.150 nan 0.000 0.442 41 T N 0.698 115.341 114.554 0.149 0.000 2.759 41 T HA -0.136 4.234 4.350 0.033 0.000 0.269 41 T C 1.251 176.096 174.700 0.242 0.000 1.042 41 T CA 1.865 64.075 62.100 0.183 0.000 1.140 41 T CB -0.526 68.280 68.868 -0.103 0.000 0.864 41 T HN 0.702 nan 8.240 nan 0.000 0.455 42 D N 0.629 121.167 120.400 0.230 0.000 2.224 42 D HA -0.021 4.639 4.640 0.033 0.000 0.205 42 D C 2.111 178.522 176.300 0.186 0.000 0.965 42 D CA 0.516 54.685 54.000 0.281 0.000 0.852 42 D CB -0.127 40.845 40.800 0.286 0.000 0.947 42 D HN 0.316 nan 8.370 nan 0.000 0.494 43 R N 0.546 121.112 120.500 0.109 0.000 2.161 43 R HA 0.033 4.393 4.340 0.033 0.000 0.213 43 R C 1.256 177.554 176.300 -0.003 0.000 1.055 43 R CA 0.930 57.041 56.100 0.018 0.000 0.996 43 R CB -0.744 29.560 30.300 0.007 0.000 0.901 43 R HN 0.157 nan 8.270 nan 0.000 0.456 44 c N -0.412 118.196 118.600 0.014 0.000 2.419 44 c HA -0.040 4.550 4.570 0.033 0.000 0.281 44 c C 2.582 176.623 174.090 -0.082 0.000 1.336 44 c CA 0.418 56.681 56.329 -0.110 0.000 1.770 44 c CB -1.242 41.096 42.510 -0.286 0.000 1.929 44 c HN 0.690 nan 8.230 nan 0.000 0.509 45 c N -0.238 118.422 118.600 0.100 0.000 2.492 45 c HA -0.001 4.589 4.570 0.033 0.000 0.279 45 c C 2.869 177.017 174.090 0.096 0.000 1.335 45 c CA 1.047 57.496 56.329 0.200 0.000 1.734 45 c CB -1.291 41.432 42.510 0.355 0.000 2.027 45 c HN 0.571 nan 8.230 nan 0.000 0.496 46 V N 1.264 121.171 119.914 -0.011 0.000 2.358 46 V HA -0.176 3.964 4.120 0.033 0.000 0.246 46 V C 2.187 178.225 176.094 -0.093 0.000 1.047 46 V CA 2.946 65.155 62.300 -0.152 0.000 1.035 46 V CB -1.008 30.605 31.823 -0.349 0.000 0.658 46 V HN 0.588 nan 8.190 nan 0.000 0.452 47 T N -0.507 114.003 114.554 -0.072 0.000 2.867 47 T HA -0.171 4.199 4.350 0.033 0.000 0.268 47 T C 1.789 176.451 174.700 -0.064 0.000 1.057 47 T CA 1.804 63.864 62.100 -0.068 0.000 1.136 47 T CB -0.571 68.253 68.868 -0.073 0.000 0.874 47 T HN 0.783 nan 8.240 nan 0.000 0.466 48 H N 0.850 119.808 119.070 -0.187 0.000 2.395 48 H HA -0.077 4.497 4.556 0.031 0.000 0.299 48 H C 1.638 176.763 175.328 -0.339 0.000 1.070 48 H CA 1.141 57.010 56.048 -0.297 0.000 1.356 48 H CB 0.116 29.667 29.762 -0.351 0.000 1.401 48 H HN 0.197 nan 8.280 nan 0.000 0.524 49 D N 0.116 120.349 120.400 -0.279 0.000 2.097 49 D HA -0.136 4.524 4.640 0.033 0.000 0.195 49 D C 2.476 178.710 176.300 -0.110 0.000 0.989 49 D CA 0.931 54.807 54.000 -0.207 0.000 0.827 49 D CB -0.656 40.114 40.800 -0.050 0.000 0.966 49 D HN 0.325 nan 8.370 nan 0.000 0.456 50 c N -0.014 118.534 118.600 -0.087 0.000 2.429 50 c HA -0.146 4.444 4.570 0.033 0.000 0.277 50 c C 3.067 177.138 174.090 -0.032 0.000 1.262 50 c CA 0.300 56.601 56.329 -0.047 0.000 1.733 50 c CB -0.906 41.572 42.510 -0.054 0.000 2.010 50 c HN 0.487 nan 8.230 nan 0.000 0.483 51 c N -0.460 118.110 118.600 -0.051 0.000 2.429 51 c HA -0.129 4.461 4.570 0.033 0.000 0.277 51 c C 2.530 176.656 174.090 0.059 0.000 1.262 51 c CA 0.978 57.300 56.329 -0.012 0.000 1.733 51 c CB -1.436 41.064 42.510 -0.018 0.000 2.010 51 c HN 0.676 nan 8.230 nan 0.000 0.483 52 Y N 0.842 121.015 120.300 -0.211 0.000 2.457 52 Y HA 0.022 4.594 4.550 0.037 0.000 0.292 52 Y C 2.370 178.214 175.900 -0.094 0.000 1.125 52 Y CA 1.207 59.199 58.100 -0.180 0.000 1.254 52 Y CB -0.615 37.699 38.460 -0.242 0.000 1.012 52 Y HN 0.259 nan 8.280 nan 0.000 0.555 53 K N 1.056 121.502 120.400 0.076 0.000 2.031 53 K HA -0.117 4.223 4.320 0.033 0.000 0.205 53 K C 2.226 178.838 176.600 0.020 0.000 1.049 53 K CA 1.140 57.453 56.287 0.044 0.000 0.939 53 K CB -0.421 32.095 32.500 0.027 0.000 0.717 53 K HN 0.090 nan 8.250 nan 0.000 0.438 54 R N 0.568 121.071 120.500 0.006 0.000 2.113 54 R HA -0.128 4.232 4.340 0.033 0.000 0.244 54 R C 1.322 177.611 176.300 -0.017 0.000 1.142 54 R CA 1.728 57.823 56.100 -0.008 0.000 0.953 54 R CB -0.590 29.700 30.300 -0.017 0.000 0.860 54 R HN 0.226 nan 8.270 nan 0.000 0.438 55 L N 2.920 124.124 121.223 -0.032 0.000 2.949 55 L HA 0.019 4.380 4.340 0.033 0.000 0.263 55 L C 0.609 177.465 176.870 -0.024 0.000 1.190 55 L CA 0.163 54.973 54.840 -0.051 0.000 1.022 55 L CB -0.740 41.252 42.059 -0.111 0.000 1.313 55 L HN 0.181 nan 8.230 nan 0.000 0.413 56 E N 2.201 122.398 120.200 -0.004 0.000 2.180 56 E HA 0.400 4.770 4.350 0.033 0.000 0.283 56 E C -0.410 176.197 176.600 0.011 0.000 1.061 56 E CA -0.174 56.233 56.400 0.012 0.000 0.861 56 E CB 1.344 31.052 29.700 0.014 0.000 1.056 56 E HN 0.302 nan 8.360 nan 0.000 0.407 57 K N 2.852 123.265 120.400 0.022 0.000 4.013 57 K HA 0.077 4.417 4.320 0.033 0.000 0.473 57 K C -0.632 175.989 176.600 0.036 0.000 1.041 57 K CA -0.651 55.648 56.287 0.021 0.000 0.844 57 K CB 0.545 33.052 32.500 0.012 0.000 1.583 57 K HN 0.487 nan 8.250 nan 0.000 0.617 58 R N 0.303 120.821 120.500 0.030 0.000 2.568 58 R HA 0.310 4.670 4.340 0.033 0.000 0.288 58 R C 0.461 176.790 176.300 0.047 0.000 1.077 58 R CA -0.072 56.050 56.100 0.038 0.000 1.102 58 R CB 0.787 31.099 30.300 0.021 0.000 1.278 58 R HN 0.508 nan 8.270 nan 0.000 0.560 68 T N -1.621 112.548 114.554 -0.642 0.000 2.964 68 T HA 0.239 4.609 4.350 0.033 0.000 0.161 68 T C 2.018 176.487 174.700 -0.385 0.000 0.859 68 T CA 0.913 62.665 62.100 -0.580 0.000 1.015 68 T CB -0.331 68.147 68.868 -0.650 0.000 2.138 68 T HN 0.751 nan 8.240 nan 0.000 0.367 69 K N 1.780 122.199 120.400 0.032 0.000 2.360 69 K HA -0.036 4.304 4.320 0.033 0.000 0.201 69 K C 1.683 178.423 176.600 0.234 0.000 1.046 69 K CA 1.663 58.081 56.287 0.218 0.000 0.945 69 K CB -0.670 32.022 32.500 0.320 0.000 0.750 69 K HN 0.598 nan 8.250 nan 0.000 0.464 70 F N 0.042 119.989 119.950 -0.004 0.000 2.720 70 F HA 0.328 4.874 4.527 0.032 0.000 0.301 70 F C 0.303 176.099 175.800 -0.007 0.000 1.103 70 F CA -1.415 56.585 58.000 0.001 0.000 1.291 70 F CB -0.398 38.602 39.000 0.001 0.000 1.086 70 F HN -0.116 nan 8.300 nan 0.000 0.592 71 L N 1.646 122.409 121.223 -0.768 0.000 2.331 71 L HA 0.502 4.862 4.340 0.033 0.000 0.278 71 L C 0.265 177.018 176.870 -0.194 0.000 1.106 71 L CA -0.479 54.047 54.840 -0.524 0.000 0.824 71 L CB 0.861 42.560 42.059 -0.600 0.000 1.142 71 L HN 0.154 nan 8.230 nan 0.000 0.443 72 S N 4.137 119.760 115.700 -0.128 0.000 2.632 72 S HA 0.755 5.245 4.470 0.033 0.000 0.271 72 S C -0.919 173.668 174.600 -0.023 0.000 1.260 72 S CA -0.124 58.004 58.200 -0.120 0.000 1.010 72 S CB 0.493 63.641 63.200 -0.086 0.000 0.965 72 S HN 0.764 nan 8.310 nan 0.000 0.534 73 Y N -0.248 120.054 120.300 0.004 0.000 2.677 73 Y HA 0.689 5.258 4.550 0.033 0.000 0.334 73 Y C -1.834 174.106 175.900 0.068 0.000 1.196 73 Y CA -1.457 56.657 58.100 0.024 0.000 1.059 73 Y CB 0.373 38.846 38.460 0.022 0.000 1.315 73 Y HN 0.605 nan 8.280 nan 0.000 0.455 74 K N 2.289 122.885 120.400 0.326 0.000 2.270 74 K HA 0.763 5.103 4.320 0.033 0.000 0.255 74 K C -1.621 175.181 176.600 0.337 0.000 0.936 74 K CA -0.556 55.846 56.287 0.192 0.000 0.809 74 K CB 2.334 34.864 32.500 0.051 0.000 1.131 74 K HN 0.682 nan 8.250 nan 0.000 0.427 75 F N -1.864 118.189 119.950 0.173 0.000 2.654 75 F HA 0.668 5.216 4.527 0.035 0.000 0.308 75 F C -1.396 174.454 175.800 0.084 0.000 1.108 75 F CA -0.842 57.243 58.000 0.142 0.000 0.957 75 F CB 1.712 40.830 39.000 0.197 0.000 1.309 75 F HN 0.398 nan 8.300 nan 0.000 0.446 76 S N 1.673 117.460 115.700 0.145 0.000 2.526 76 S HA 0.625 5.115 4.470 0.033 0.000 0.293 76 S C -1.250 173.500 174.600 0.250 0.000 1.092 76 S CA -0.916 57.313 58.200 0.049 0.000 0.980 76 S CB 1.588 64.800 63.200 0.020 0.000 1.048 76 S HN 0.958 nan 8.310 nan 0.000 0.483 77 N N 0.029 118.845 118.700 0.192 0.000 2.335 77 N HA 0.820 5.580 4.740 0.033 0.000 0.304 77 N C -0.424 175.147 175.510 0.100 0.000 1.135 77 N CA -0.368 52.802 53.050 0.200 0.000 0.817 77 N CB 1.809 40.449 38.487 0.254 0.000 1.294 77 N HN 0.761 nan 8.380 nan 0.000 0.497 78 S N -0.915 114.834 115.700 0.082 0.000 2.721 78 S HA 0.319 4.809 4.470 0.033 0.000 0.283 78 S C 0.098 174.723 174.600 0.041 0.000 1.220 78 S CA -0.582 57.649 58.200 0.051 0.000 1.138 78 S CB -0.314 62.911 63.200 0.041 0.000 1.284 78 S HN 0.924 nan 8.310 nan 0.000 0.459 79 G N 0.358 109.175 108.800 0.029 0.000 3.414 79 G HA2 0.459 4.439 3.960 0.033 0.000 0.258 79 G HA3 0.459 4.439 3.960 0.033 0.000 0.258 79 G C 0.206 175.117 174.900 0.019 0.000 1.348 79 G CA 0.308 45.421 45.100 0.021 0.000 1.319 79 G HN 0.846 nan 8.290 nan 0.000 0.555 80 S N -0.860 114.855 115.700 0.025 0.000 2.993 80 S HA 0.358 4.848 4.470 0.033 0.000 0.257 80 S C 0.719 175.333 174.600 0.023 0.000 0.997 80 S CA -0.327 57.886 58.200 0.021 0.000 1.191 80 S CB 0.985 64.199 63.200 0.024 0.000 1.143 80 S HN 0.600 nan 8.310 nan 0.000 0.655 81 R N 0.187 120.703 120.500 0.026 0.000 4.113 81 R HA -0.165 4.195 4.340 0.033 0.000 0.226 81 R C -1.504 174.828 176.300 0.053 0.000 0.242 81 R CA 1.163 57.278 56.100 0.024 0.000 0.830 81 R CB -1.360 28.943 30.300 0.006 0.000 1.047 81 R HN 0.297 nan 8.270 nan 0.000 0.537 82 I N 1.146 121.743 120.570 0.046 0.000 2.646 82 I HA 0.438 4.628 4.170 0.033 0.000 0.299 82 I C -0.201 175.962 176.117 0.076 0.000 1.036 82 I CA -0.164 61.190 61.300 0.089 0.000 1.074 82 I CB 1.828 39.823 38.000 -0.009 0.000 1.258 82 I HN 0.547 nan 8.210 nan 0.000 0.430 83 T N 3.430 118.068 114.554 0.140 0.000 2.881 83 T HA 0.301 4.671 4.350 0.033 0.000 0.291 83 T C -0.464 174.333 174.700 0.161 0.000 0.990 83 T CA -0.261 61.904 62.100 0.108 0.000 0.976 83 T CB 1.006 69.930 68.868 0.092 0.000 0.970 83 T HN 0.562 nan 8.240 nan 0.000 0.438 84 c N 3.606 122.266 118.600 0.100 0.000 2.576 84 c HA 0.692 5.282 4.570 0.033 0.000 0.401 84 c C 1.711 175.856 174.090 0.093 0.000 1.314 84 c CA -0.420 55.977 56.329 0.113 0.000 1.855 84 c CB -0.962 41.546 42.510 -0.004 0.000 2.537 84 c HN 1.095 nan 8.230 nan 0.000 0.578 85 A N 4.225 127.117 122.820 0.120 0.000 2.911 85 A HA 0.307 4.647 4.320 0.033 0.000 0.202 85 A C 1.003 178.615 177.584 0.047 0.000 2.026 85 A CA 0.126 52.207 52.037 0.074 0.000 0.923 85 A CB -0.395 18.648 19.000 0.072 0.000 1.859 85 A HN 0.869 nan 8.150 nan 0.000 0.782 89 D N 1.888 122.284 120.400 -0.006 0.000 3.302 89 D HA -0.148 4.512 4.640 0.033 0.000 0.169 89 D C 0.701 176.986 176.300 -0.026 0.000 1.008 89 D CA 1.356 55.349 54.000 -0.013 0.000 0.662 89 D CB 0.735 41.530 40.800 -0.008 0.000 1.090 89 D HN 0.324 nan 8.370 nan 0.000 0.500 90 S N 2.802 118.484 115.700 -0.030 0.000 2.351 90 S HA -0.202 4.288 4.470 0.033 0.000 0.220 90 S C 2.217 176.783 174.600 -0.057 0.000 1.035 90 S CA 1.583 59.759 58.200 -0.040 0.000 1.031 90 S CB -0.378 62.802 63.200 -0.033 0.000 0.928 90 S HN 0.738 nan 8.310 nan 0.000 0.433 91 c N 1.671 120.235 118.600 -0.060 0.000 2.432 91 c HA 0.033 4.624 4.570 0.033 0.000 0.277 91 c C 2.762 176.788 174.090 -0.107 0.000 1.249 91 c CA 0.959 57.236 56.329 -0.087 0.000 1.725 91 c CB -1.419 41.040 42.510 -0.086 0.000 2.028 91 c HN 0.635 nan 8.230 nan 0.000 0.477 92 R N 0.508 120.963 120.500 -0.075 0.000 2.189 92 R HA -0.050 4.310 4.340 0.033 0.000 0.218 92 R C 2.197 178.428 176.300 -0.116 0.000 1.074 92 R CA 1.214 57.284 56.100 -0.051 0.000 0.991 92 R CB -0.341 29.982 30.300 0.038 0.000 0.883 92 R HN 0.443 nan 8.270 nan 0.000 0.457 93 S N 1.057 116.697 115.700 -0.100 0.000 2.377 93 S HA -0.087 4.403 4.470 0.033 0.000 0.223 93 S C 1.858 176.366 174.600 -0.154 0.000 1.030 93 S CA 0.912 59.047 58.200 -0.108 0.000 0.970 93 S CB 0.070 63.232 63.200 -0.064 0.000 0.830 93 S HN 0.352 nan 8.310 nan 0.000 0.473 94 Q N 0.243 119.957 119.800 -0.143 0.000 2.083 94 Q HA -0.004 4.356 4.340 0.033 0.000 0.198 94 Q C 2.233 178.119 176.000 -0.190 0.000 0.969 94 Q CA 0.900 56.618 55.803 -0.140 0.000 0.838 94 Q CB -0.282 28.390 28.738 -0.110 0.000 0.900 94 Q HN 0.339 nan 8.270 nan 0.000 0.436 95 L N 0.482 121.559 121.223 -0.244 0.000 2.017 95 L HA -0.164 4.196 4.340 0.033 0.000 0.208 95 L C 2.365 178.948 176.870 -0.479 0.000 1.073 95 L CA 1.691 56.344 54.840 -0.311 0.000 0.745 95 L CB -0.868 41.023 42.059 -0.280 0.000 0.894 95 L HN 0.337 nan 8.230 nan 0.000 0.432 96 c N 0.263 118.402 118.600 -0.769 0.000 2.411 96 c HA -0.168 4.422 4.570 0.033 0.000 0.279 96 c C 2.863 176.695 174.090 -0.430 0.000 1.288 96 c CA 1.237 56.968 56.329 -0.996 0.000 1.764 96 c CB -1.154 40.834 42.510 -0.869 0.000 1.974 96 c HN 0.757 nan 8.230 nan 0.000 0.498 97 E N -0.012 120.015 120.200 -0.288 0.000 2.051 97 E HA -0.199 4.171 4.350 0.033 0.000 0.192 97 E C 2.185 178.704 176.600 -0.135 0.000 0.991 97 E CA 2.163 58.459 56.400 -0.173 0.000 0.799 97 E CB -0.624 28.998 29.700 -0.130 0.000 0.748 97 E HN 0.748 nan 8.360 nan 0.000 0.449 98 c N 1.530 120.066 118.600 -0.108 0.000 2.442 98 c HA -0.124 4.466 4.570 0.033 0.000 0.279 98 c C 2.401 176.481 174.090 -0.016 0.000 1.237 98 c CA 1.006 57.329 56.329 -0.010 0.000 1.722 98 c CB -1.095 41.481 42.510 0.110 0.000 2.056 98 c HN 0.523 nan 8.230 nan 0.000 0.469 99 D N 0.712 121.071 120.400 -0.069 0.000 2.106 99 D HA -0.159 4.501 4.640 0.033 0.000 0.191 99 D C 2.127 178.346 176.300 -0.136 0.000 0.997 99 D CA 1.184 55.039 54.000 -0.241 0.000 0.834 99 D CB -0.536 40.213 40.800 -0.086 0.000 0.956 99 D HN 0.472 nan 8.370 nan 0.000 0.448 100 K N 0.356 120.672 120.400 -0.140 0.000 2.044 100 K HA -0.183 4.157 4.320 0.033 0.000 0.210 100 K C 2.055 178.571 176.600 -0.142 0.000 1.049 100 K CA 1.436 57.639 56.287 -0.140 0.000 0.927 100 K CB -0.184 32.228 32.500 -0.146 0.000 0.713 100 K HN 0.088 nan 8.250 nan 0.000 0.443 101 A N 1.013 123.746 122.820 -0.145 0.000 1.865 101 A HA -0.169 4.171 4.320 0.033 0.000 0.217 101 A C 2.325 179.765 177.584 -0.240 0.000 1.191 101 A CA 2.219 54.164 52.037 -0.154 0.000 0.623 101 A CB -0.841 18.086 19.000 -0.121 0.000 0.826 101 A HN 0.478 nan 8.150 nan 0.000 0.444 102 A N -0.489 122.140 122.820 -0.317 0.000 1.972 102 A HA 0.166 4.506 4.320 0.033 0.000 0.219 102 A C 2.405 179.540 177.584 -0.748 0.000 1.169 102 A CA 2.075 53.742 52.037 -0.616 0.000 0.635 102 A CB -0.810 17.688 19.000 -0.838 0.000 0.810 102 A HN 1.099 nan 8.150 nan 0.000 0.446 103 A N -0.600 122.034 122.820 -0.311 0.000 2.016 103 A HA 0.041 4.381 4.320 0.033 0.000 0.217 103 A C 2.313 179.807 177.584 -0.150 0.000 1.162 103 A CA 2.008 53.950 52.037 -0.159 0.000 0.662 103 A CB -0.907 18.087 19.000 -0.010 0.000 0.812 103 A HN 0.697 nan 8.150 nan 0.000 0.450 104 T N -3.865 110.590 114.554 -0.164 0.000 2.978 104 T HA -0.131 4.239 4.350 0.033 0.000 0.262 104 T C 1.939 176.570 174.700 -0.116 0.000 1.063 104 T CA 1.107 63.142 62.100 -0.109 0.000 1.140 104 T CB -1.062 67.754 68.868 -0.086 0.000 0.886 104 T HN 0.417 nan 8.240 nan 0.000 0.470 105 c N 0.771 119.250 118.600 -0.201 0.000 2.432 105 c HA -0.001 4.589 4.570 0.033 0.000 0.277 105 c C 2.293 176.326 174.090 -0.095 0.000 1.249 105 c CA 0.438 56.656 56.329 -0.187 0.000 1.725 105 c CB -1.933 40.406 42.510 -0.285 0.000 2.028 105 c HN 0.508 nan 8.230 nan 0.000 0.477 106 F N 2.050 121.902 119.950 -0.163 0.000 2.069 106 F HA -0.028 4.517 4.527 0.030 0.000 0.298 106 F C 2.703 178.422 175.800 -0.134 0.000 1.113 106 F CA 1.524 59.390 58.000 -0.223 0.000 1.214 106 F CB -1.564 37.080 39.000 -0.593 0.000 0.978 106 F HN 0.305 nan 8.300 nan 0.000 0.474 107 A N -0.078 122.776 122.820 0.055 0.000 2.019 107 A HA -0.188 4.152 4.320 0.033 0.000 0.219 107 A C 2.364 179.961 177.584 0.022 0.000 1.164 107 A CA 1.476 53.523 52.037 0.017 0.000 0.644 107 A CB -0.601 18.390 19.000 -0.015 0.000 0.805 107 A HN 0.348 nan 8.150 nan 0.000 0.449 108 R N -0.097 120.413 120.500 0.017 0.000 2.073 108 R HA -0.003 4.357 4.340 0.033 0.000 0.229 108 R C 0.223 176.548 176.300 0.042 0.000 1.120 108 R CA 1.161 57.272 56.100 0.017 0.000 0.967 108 R CB -0.258 30.043 30.300 0.001 0.000 0.862 108 R HN 0.488 nan 8.270 nan 0.000 0.436 109 N N 1.446 120.188 118.700 0.070 0.000 2.597 109 N HA 0.049 4.809 4.740 0.033 0.000 0.269 109 N C 0.474 176.067 175.510 0.138 0.000 1.204 109 N CA 0.098 53.207 53.050 0.098 0.000 0.947 109 N CB 0.741 39.293 38.487 0.108 0.000 1.258 109 N HN 0.195 nan 8.380 nan 0.000 0.508 110 K N 0.409 120.874 120.400 0.108 0.000 2.137 110 K HA -0.036 4.304 4.320 0.033 0.000 0.202 110 K C 1.858 178.523 176.600 0.109 0.000 1.052 110 K CA 1.088 57.438 56.287 0.105 0.000 0.961 110 K CB 0.060 32.581 32.500 0.034 0.000 0.741 110 K HN 0.298 nan 8.250 nan 0.000 0.452 111 T N -0.943 113.657 114.554 0.077 0.000 2.897 111 T HA -0.122 4.248 4.350 0.033 0.000 0.271 111 T C 1.812 176.557 174.700 0.075 0.000 1.084 111 T CA 1.758 63.895 62.100 0.062 0.000 1.123 111 T CB -0.422 68.470 68.868 0.040 0.000 0.865 111 T HN 0.250 nan 8.240 nan 0.000 0.496 112 T N -2.685 111.929 114.554 0.100 0.000 3.054 112 T HA 0.237 4.607 4.350 0.033 0.000 0.255 112 T C 0.299 175.076 174.700 0.127 0.000 1.035 112 T CA -0.862 61.294 62.100 0.093 0.000 0.941 112 T CB -0.751 68.165 68.868 0.081 0.000 1.026 112 T HN 0.430 nan 8.240 nan 0.000 0.533 113 Y N 3.368 123.686 120.300 0.031 0.000 2.721 113 Y HA 0.323 4.899 4.550 0.043 0.000 0.329 113 Y C 0.012 175.935 175.900 0.039 0.000 1.211 113 Y CA -0.405 57.719 58.100 0.040 0.000 1.512 113 Y CB 0.177 38.616 38.460 -0.034 0.000 1.249 113 Y HN 0.151 nan 8.280 nan 0.000 0.549 114 N N 5.264 123.770 118.700 -0.325 0.000 2.417 114 N HA 0.128 4.888 4.740 0.033 0.000 0.274 114 N C 0.132 175.297 175.510 -0.575 0.000 0.987 114 N CA -0.694 52.092 53.050 -0.440 0.000 0.912 114 N CB 1.194 39.284 38.487 -0.661 0.000 1.177 114 N HN 0.760 nan 8.380 nan 0.000 0.490 115 K N 2.034 122.258 120.400 -0.293 0.000 2.442 115 K HA -0.161 4.179 4.320 0.033 0.000 0.198 115 K C 1.247 177.700 176.600 -0.245 0.000 1.044 115 K CA 0.932 57.105 56.287 -0.190 0.000 0.948 115 K CB 0.235 32.719 32.500 -0.026 0.000 0.762 115 K HN 0.280 nan 8.250 nan 0.000 0.472 116 K N 0.900 121.090 120.400 -0.351 0.000 2.211 116 K HA -0.126 4.214 4.320 0.033 0.000 0.203 116 K C 0.907 177.388 176.600 -0.198 0.000 1.050 116 K CA 1.173 57.298 56.287 -0.270 0.000 0.945 116 K CB -0.027 32.258 32.500 -0.357 0.000 0.732 116 K HN 0.238 nan 8.250 nan 0.000 0.451 117 Y N 0.771 120.738 120.300 -0.554 0.000 2.462 117 Y HA 0.258 4.847 4.550 0.065 0.000 0.261 117 Y C 2.005 177.404 175.900 -0.836 0.000 1.146 117 Y CA -0.316 57.250 58.100 -0.889 0.000 1.283 117 Y CB -0.669 36.876 38.460 -1.525 0.000 1.090 117 Y HN 0.212 nan 8.280 nan 0.000 0.526 118 Q N 0.237 119.723 119.800 -0.524 0.000 2.047 118 Q HA -0.222 4.138 4.340 0.033 0.000 0.211 118 Q C -0.398 175.305 176.000 -0.494 0.000 1.005 118 Q CA 1.864 57.373 55.803 -0.489 0.000 0.866 118 Q CB -0.122 28.284 28.738 -0.553 0.000 0.938 118 Q HN 0.448 nan 8.270 nan 0.000 0.414 119 Y N -0.392 119.932 120.300 0.039 0.000 2.842 119 Y HA 0.259 4.827 4.550 0.031 0.000 0.334 119 Y C -1.336 174.627 175.900 0.104 0.000 1.019 119 Y CA -0.893 57.228 58.100 0.035 0.000 1.258 119 Y CB 0.384 38.788 38.460 -0.093 0.000 1.106 119 Y HN 0.072 nan 8.280 nan 0.000 0.545 120 Y N 1.729 122.049 120.300 0.034 0.000 2.385 120 Y HA 0.425 4.962 4.550 -0.023 0.000 0.341 120 Y C 0.367 176.268 175.900 0.002 0.000 0.965 120 Y CA -1.168 56.914 58.100 -0.031 0.000 1.180 120 Y CB 0.786 39.143 38.460 -0.172 0.000 1.139 120 Y HN 0.392 nan 8.280 nan 0.000 0.502 121 S N 4.778 120.327 115.700 -0.252 0.000 2.549 121 S HA -0.072 4.418 4.470 0.033 0.000 0.286 121 S C 1.274 175.717 174.600 -0.260 0.000 1.314 121 S CA -0.388 57.720 58.200 -0.154 0.000 1.062 121 S CB 0.469 63.650 63.200 -0.031 0.000 0.865 121 S HN 0.798 nan 8.310 nan 0.000 0.498 122 N N 2.434 121.085 118.700 -0.082 0.000 2.457 122 N HA -0.072 4.688 4.740 0.033 0.000 0.180 122 N C 1.086 176.638 175.510 0.070 0.000 1.050 122 N CA 0.382 53.398 53.050 -0.057 0.000 0.906 122 N CB -0.043 38.433 38.487 -0.019 0.000 0.968 122 N HN 0.473 nan 8.380 nan 0.000 0.445 123 K N 0.521 121.012 120.400 0.152 0.000 2.351 123 K HA -0.195 4.145 4.320 0.033 0.000 0.204 123 K C -0.071 176.658 176.600 0.215 0.000 1.041 123 K CA 1.267 57.617 56.287 0.105 0.000 0.935 123 K CB -0.691 31.690 32.500 -0.198 0.000 0.734 123 K HN 0.610 nan 8.250 nan 0.000 0.486 124 H N -2.792 116.196 119.070 -0.137 0.000 3.068 124 H HA 0.256 4.827 4.556 0.025 0.000 0.231 124 H C -0.916 174.364 175.328 -0.080 0.000 1.339 124 H CA -1.340 54.650 56.048 -0.097 0.000 1.433 124 H CB -1.289 28.418 29.762 -0.091 0.000 2.168 124 H HN -0.082 nan 8.280 nan 0.000 0.623 125 c N 1.237 119.789 118.600 -0.081 0.000 2.466 125 c HA 0.637 5.227 4.570 0.033 0.000 0.379 125 c C 0.721 174.800 174.090 -0.018 0.000 1.251 125 c CA -0.202 56.074 56.329 -0.089 0.000 2.263 125 c CB 0.190 42.635 42.510 -0.109 0.000 2.511 125 c HN 0.619 nan 8.230 nan 0.000 0.573 126 R N 1.190 121.692 120.500 0.002 0.000 2.409 126 R HA 0.649 5.009 4.340 0.033 0.000 0.313 126 R C 0.252 176.572 176.300 0.033 0.000 0.953 126 R CA 0.943 57.057 56.100 0.024 0.000 0.849 126 R CB 1.224 31.542 30.300 0.030 0.000 1.171 126 R HN 1.189 nan 8.270 nan 0.000 0.458 127 G N 0.702 109.523 108.800 0.035 0.000 2.280 127 G HA2 -0.080 3.900 3.960 0.033 0.000 0.277 127 G HA3 -0.080 3.900 3.960 0.033 0.000 0.277 127 G C -1.232 173.695 174.900 0.045 0.000 1.288 127 G CA -0.734 44.390 45.100 0.039 0.000 1.075 127 G HN 0.508 nan 8.290 nan 0.000 0.480 128 S N -0.976 114.753 115.700 0.048 0.000 2.690 128 S HA 0.709 5.199 4.470 0.033 0.000 0.291 128 S C 0.076 174.720 174.600 0.073 0.000 1.138 128 S CA -0.256 57.974 58.200 0.050 0.000 1.013 128 S CB 1.709 64.929 63.200 0.035 0.000 1.053 128 S HN 0.848 nan 8.310 nan 0.000 0.539 129 T N 4.059 118.657 114.554 0.075 0.000 2.738 129 T HA 0.247 4.617 4.350 0.033 0.000 0.293 129 T C -2.372 172.348 174.700 0.033 0.000 0.913 129 T CA -0.693 61.461 62.100 0.090 0.000 1.103 129 T CB -0.274 68.647 68.868 0.089 0.000 0.880 129 T HN 0.295 nan 8.240 nan 0.000 0.526 130 P HA 0.086 nan 4.420 nan 0.000 0.259 130 P C 0.306 177.583 177.300 -0.037 0.000 1.211 130 P CA -0.361 62.717 63.100 -0.037 0.000 0.810 130 P CB 0.277 31.922 31.700 -0.092 0.000 0.815 131 R N 2.418 122.907 120.500 -0.019 0.000 2.478 131 R HA -0.050 4.311 4.340 0.033 0.000 0.281 131 R C 0.515 176.800 176.300 -0.025 0.000 0.939 131 R CA 0.358 56.449 56.100 -0.015 0.000 1.120 131 R CB -0.359 29.935 30.300 -0.009 0.000 0.885 131 R HN 0.486 nan 8.270 nan 0.000 0.415 132 c N 0.000 118.588 118.600 -0.020 0.000 2.653 132 c HA 0.000 4.590 4.570 0.033 0.000 0.325 132 c CA 0.000 56.314 56.329 -0.025 0.000 1.963 132 c CB 0.000 42.498 42.510 -0.020 0.000 2.134 132 c HN 0.000 nan 8.230 nan 0.000 0.568